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NaLaZn2Ni

Alexandria ALEX

Alex-ID: agm001608321 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaLaZn2Ni
Alex-ID
agm001608321
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.05
ų
Cell a
4.8836
Å
Cell b
4.8836
Å
Cell c
4.9918
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaZn2Ni
Ni
1.00 · 20.0%
Zn
2.00 · 40.0%
Na
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-15.0292
eV
Raw total energy
-15.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4976
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

LaZn2Ni Na

Computed at

2021-02-08 07:47:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001608321).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm001608321
data_agm001608321
_cell_length_a     4.88359
_cell_length_b     4.88359
_cell_length_c     4.99183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.05240
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
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